Try beta.chemspider
4-(4-Chlorobenzoyl)-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one
CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccc(cc3)Cl
InChI=1S/C22H22ClNO6/c1-3-30-17-12-14(6-9-16(17)25)19-18(20(26)13-4-7-15(23)8-5-13)21(27)22(28)24(19)10-11-29-2/h4-9,12,19,25,27H,3,10-11H2,1-2H3
WHGFFTPYUSUXIH-UHFFFAOYSA-N
CSID:11887721, http://www.chemspider.com/Chemical-Structure.11887721.html (accessed 20:47, Apr 24, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.15 (Adapted Stein & Brown method) Melting Pt (deg C): 265.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-016 (Modified Grain method) Subcooled liquid VP: 5.25E-014 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 95.52 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 486.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.139E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -18.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6356 Biowin2 (Non-Linear Model) : 0.1135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1111 (months ) Biowin4 (Primary Survey Model) : 3.4790 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2968 Biowin6 (MITI Non-Linear Model): 0.0355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1078 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7E-012 Pa (5.25E-014 mm Hg) Log Koa (Koawin est ): 19.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E+005 Octanol/air (Koa) model: 1.74E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.6317 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.315 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 344.6 Log Koc: 2.537 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.361 (BCF = 0.4352) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 1.17E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.04E+017 hours (4.333E+015 days) Half-Life from Model Lake : 1.134E+018 hours (4.727E+016 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.28e-006 2.37 1000 Water 34 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.51e+003 hr
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